REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1umi_1_A DATA FIRST_RESID 114 DATA SEQUENCE GSHFYFLSKR RRNLLRNPAG EEDLEGWSDV EHGGDGWKVE ELPGDNGVEF DATA SEQUENCE TQDDSVKKYF ASSFEWCRKA QVIDLQAEGY WEELLDTTQP AIVVKDWYSG DATA SEQUENCE RTDAGSLYEL TVRLLSENED VLAEFATGQV AVPEDGSWME ISHTFIDYGP DATA SEQUENCE GVRFVRFEHG GQDSVYWKGW FGARVTNSSV WVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 114 G C 0.000 175.027 174.900 0.212 0.000 0.946 114 G CA 0.000 45.169 45.100 0.115 0.000 0.502 115 S N 0.596 116.406 115.700 0.183 0.000 2.552 115 S HA 0.454 4.924 4.470 -0.001 0.000 0.289 115 S C 0.517 175.125 174.600 0.013 0.000 1.304 115 S CA 1.311 59.629 58.200 0.197 0.000 1.063 115 S CB 0.986 64.266 63.200 0.133 0.000 0.848 115 S HN 0.681 nan 8.310 nan 0.000 0.499 116 H N 0.423 119.363 119.070 -0.217 0.000 4.582 116 H HA -0.209 4.347 4.556 -0.001 0.000 0.104 116 H C 0.883 176.325 175.328 0.189 0.000 0.629 116 H CA 0.907 57.023 56.048 0.115 0.000 0.892 116 H CB -1.506 28.394 29.762 0.230 0.000 0.403 116 H HN 0.486 nan 8.280 nan 0.000 0.803 117 F N 1.367 121.463 119.950 0.245 0.000 2.101 117 F HA -0.367 4.159 4.527 -0.001 0.000 0.298 117 F C 2.309 178.156 175.800 0.079 0.000 1.076 117 F CA 2.697 60.785 58.000 0.147 0.000 1.248 117 F CB -0.678 38.385 39.000 0.105 0.000 0.999 117 F HN 0.452 nan 8.300 nan 0.000 0.488 118 Y N -0.182 120.054 120.300 -0.108 0.000 2.089 118 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 118 Y C 2.230 178.016 175.900 -0.190 0.000 1.139 118 Y CA 1.918 59.878 58.100 -0.235 0.000 1.123 118 Y CB -1.272 37.001 38.460 -0.311 0.000 0.980 118 Y HN 0.125 nan 8.280 nan 0.000 0.493 119 F N -0.078 119.700 119.950 -0.287 0.000 2.154 119 F HA -0.275 4.251 4.527 -0.001 0.000 0.301 119 F C 2.173 177.776 175.800 -0.330 0.000 1.087 119 F CA 1.115 58.908 58.000 -0.345 0.000 1.274 119 F CB -0.400 38.489 39.000 -0.185 0.000 1.009 119 F HN 0.079 nan 8.300 nan 0.000 0.485 120 L N -1.448 119.729 121.223 -0.076 0.000 2.240 120 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 120 L C 2.346 179.119 176.870 -0.163 0.000 1.106 120 L CA 0.569 55.398 54.840 -0.018 0.000 0.793 120 L CB -0.578 41.530 42.059 0.081 0.000 0.927 120 L HN 0.001 nan 8.230 nan 0.000 0.446 121 S N 0.554 116.032 115.700 -0.370 0.000 2.371 121 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 121 S C 1.881 176.299 174.600 -0.303 0.000 1.029 121 S CA 1.379 59.338 58.200 -0.402 0.000 0.978 121 S CB -0.050 62.827 63.200 -0.539 0.000 0.833 121 S HN 0.483 nan 8.310 nan 0.000 0.466 122 K N 1.402 121.572 120.400 -0.384 0.000 2.211 122 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 122 K C 1.671 178.153 176.600 -0.197 0.000 1.050 122 K CA 1.063 57.170 56.287 -0.300 0.000 0.945 122 K CB -0.185 32.097 32.500 -0.363 0.000 0.732 122 K HN 0.130 nan 8.250 nan 0.000 0.451 123 R N 0.933 121.330 120.500 -0.172 0.000 2.310 123 R HA 0.100 4.439 4.340 -0.001 0.000 0.202 123 R C 0.463 176.754 176.300 -0.014 0.000 0.933 123 R CA -0.157 55.863 56.100 -0.133 0.000 1.054 123 R CB 0.078 30.211 30.300 -0.278 0.000 0.985 123 R HN 0.128 nan 8.270 nan 0.000 0.489 124 R N 2.331 122.802 120.500 -0.049 0.000 2.296 124 R HA 0.096 4.435 4.340 -0.001 0.000 0.323 124 R C -0.675 175.561 176.300 -0.108 0.000 1.067 124 R CA 0.053 56.123 56.100 -0.049 0.000 0.946 124 R CB 0.324 30.538 30.300 -0.143 0.000 0.991 124 R HN 0.126 nan 8.270 nan 0.000 0.448 125 R N 2.081 122.557 120.500 -0.040 0.000 2.687 125 R HA 0.145 4.484 4.340 -0.001 0.000 0.265 125 R C -1.567 174.814 176.300 0.135 0.000 1.048 125 R CA -1.037 55.044 56.100 -0.032 0.000 0.884 125 R CB 0.235 30.524 30.300 -0.018 0.000 1.258 125 R HN 0.406 nan 8.270 nan 0.000 0.469 126 N N 1.869 120.678 118.700 0.181 0.000 2.411 126 N HA 0.050 4.790 4.740 -0.001 0.000 0.261 126 N C 0.166 175.768 175.510 0.153 0.000 1.248 126 N CA -0.037 53.203 53.050 0.316 0.000 0.885 126 N CB 0.639 39.302 38.487 0.294 0.000 1.062 126 N HN 0.712 nan 8.380 nan 0.000 0.471 127 L N 2.817 124.114 121.223 0.123 0.000 2.616 127 L HA 0.228 4.568 4.340 -0.001 0.000 0.229 127 L C 0.463 177.291 176.870 -0.071 0.000 1.110 127 L CA -0.138 54.725 54.840 0.038 0.000 0.884 127 L CB 0.023 42.120 42.059 0.064 0.000 1.115 127 L HN 0.370 nan 8.230 nan 0.000 0.481 128 L N 2.685 123.832 121.223 -0.126 0.000 2.462 128 L HA 0.112 4.452 4.340 -0.001 0.000 0.272 128 L C 0.428 177.183 176.870 -0.192 0.000 1.166 128 L CA -0.145 54.534 54.840 -0.268 0.000 0.880 128 L CB 0.174 42.007 42.059 -0.378 0.000 1.142 128 L HN 0.207 nan 8.230 nan 0.000 0.473 129 R N 3.536 123.873 120.500 -0.271 0.000 2.490 129 R HA 0.041 4.381 4.340 -0.001 0.000 0.280 129 R C 0.317 176.542 176.300 -0.125 0.000 1.077 129 R CA -0.437 55.555 56.100 -0.180 0.000 1.065 129 R CB -0.074 30.122 30.300 -0.173 0.000 1.003 129 R HN 0.789 nan 8.270 nan 0.000 0.470 130 N N 1.385 120.117 118.700 0.054 0.000 2.727 130 N HA -0.110 4.630 4.740 -0.001 0.000 0.251 130 N C -1.514 174.277 175.510 0.468 0.000 1.040 130 N CA -0.272 52.921 53.050 0.239 0.000 0.712 130 N CB 0.035 38.715 38.487 0.322 0.000 0.912 130 N HN 0.466 nan 8.380 nan 0.000 0.545 131 P HA -0.011 nan 4.420 nan 0.000 0.226 131 P C 0.674 178.247 177.300 0.456 0.000 1.153 131 P CA 1.378 64.727 63.100 0.415 0.000 0.777 131 P CB 0.223 32.059 31.700 0.228 0.000 0.794 132 A N -1.307 121.693 122.820 0.299 0.000 2.211 132 A HA 0.581 4.901 4.320 -0.001 0.000 0.208 132 A C 1.660 179.082 177.584 -0.270 0.000 1.250 132 A CA 0.867 52.945 52.037 0.068 0.000 0.935 132 A CB -0.236 18.744 19.000 -0.033 0.000 0.982 132 A HN 0.227 nan 8.150 nan 0.000 0.490 133 G N -0.578 108.088 108.800 -0.224 0.000 2.211 133 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.201 133 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.201 133 G C 0.707 175.481 174.900 -0.210 0.000 0.997 133 G CA 0.554 45.327 45.100 -0.545 0.000 0.652 133 G HN 0.195 nan 8.290 nan 0.000 0.500 134 E N 1.024 121.163 120.200 -0.101 0.000 2.147 134 E HA -0.166 4.183 4.350 -0.001 0.000 0.199 134 E C 1.639 178.232 176.600 -0.012 0.000 1.005 134 E CA 1.652 58.020 56.400 -0.054 0.000 0.810 134 E CB -0.208 29.477 29.700 -0.025 0.000 0.736 134 E HN 0.825 nan 8.360 nan 0.000 0.460 135 E N 1.039 121.266 120.200 0.045 0.000 2.335 135 E HA 0.031 4.380 4.350 -0.001 0.000 0.191 135 E C 0.028 176.688 176.600 0.101 0.000 1.077 135 E CA -0.211 56.232 56.400 0.072 0.000 1.010 135 E CB 0.113 29.866 29.700 0.089 0.000 1.141 135 E HN 0.104 nan 8.360 nan 0.000 0.452 136 D N 0.185 120.620 120.400 0.058 0.000 3.845 136 D HA -0.299 4.341 4.640 -0.001 0.000 0.144 136 D C 0.807 177.250 176.300 0.237 0.000 0.889 136 D CA 1.486 55.533 54.000 0.078 0.000 1.096 136 D CB -0.705 40.136 40.800 0.069 0.000 0.515 136 D HN 0.206 nan 8.370 nan 0.000 0.525 137 L N 1.489 122.859 121.223 0.245 0.000 2.653 137 L HA 0.154 4.494 4.340 -0.001 0.000 0.231 137 L C 0.572 177.634 176.870 0.319 0.000 1.153 137 L CA -0.000 55.015 54.840 0.291 0.000 0.933 137 L CB -0.018 42.174 42.059 0.221 0.000 1.175 137 L HN 0.158 nan 8.230 nan 0.000 0.473 138 E N -0.126 120.224 120.200 0.249 0.000 2.398 138 E HA 0.280 4.629 4.350 -0.001 0.000 0.263 138 E C 1.204 177.903 176.600 0.165 0.000 1.046 138 E CA 0.789 57.292 56.400 0.171 0.000 0.908 138 E CB 0.499 30.258 29.700 0.100 0.000 0.963 138 E HN 0.232 nan 8.360 nan 0.000 0.431 139 G N 1.332 110.148 108.800 0.028 0.000 2.199 139 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 139 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 139 G C -0.589 174.126 174.900 -0.309 0.000 0.982 139 G CA -0.140 44.860 45.100 -0.166 0.000 0.632 139 G HN 0.466 nan 8.290 nan 0.000 0.529 140 W N 1.691 122.973 121.300 -0.030 0.000 2.520 140 W HA 0.689 5.349 4.660 -0.001 0.000 0.323 140 W C 0.665 177.165 176.519 -0.030 0.000 1.062 140 W CA -0.006 57.300 57.345 -0.064 0.000 1.215 140 W CB 1.772 31.137 29.460 -0.157 0.000 1.340 140 W HN 0.497 nan 8.180 nan 0.000 0.516 141 S N 0.233 116.032 115.700 0.165 0.000 2.751 141 S HA 0.442 4.912 4.470 -0.001 0.000 0.310 141 S C -0.316 174.353 174.600 0.116 0.000 1.128 141 S CA -0.751 57.514 58.200 0.108 0.000 0.931 141 S CB 1.581 64.808 63.200 0.046 0.000 1.177 141 S HN 0.562 nan 8.310 nan 0.000 0.530 142 D N -0.204 120.246 120.400 0.082 0.000 2.737 142 D HA -0.112 4.528 4.640 -0.001 0.000 0.233 142 D C -0.318 176.034 176.300 0.087 0.000 1.155 142 D CA 0.622 54.666 54.000 0.072 0.000 0.667 142 D CB -1.806 39.027 40.800 0.054 0.000 1.060 142 D HN 0.484 nan 8.370 nan 0.000 0.427 143 V N 0.502 120.471 119.914 0.092 0.000 2.529 143 V HA -0.003 4.116 4.120 -0.001 0.000 0.292 143 V C 1.029 177.146 176.094 0.039 0.000 1.028 143 V CA 0.555 62.888 62.300 0.055 0.000 1.074 143 V CB 1.135 32.964 31.823 0.010 0.000 0.958 143 V HN 0.037 nan 8.190 nan 0.000 0.481 144 E N 3.615 123.839 120.200 0.039 0.000 2.145 144 E HA 0.295 4.644 4.350 -0.001 0.000 0.262 144 E C -0.817 175.752 176.600 -0.052 0.000 0.883 144 E CA -0.644 55.776 56.400 0.034 0.000 0.748 144 E CB 0.840 30.567 29.700 0.045 0.000 1.140 144 E HN 0.673 nan 8.360 nan 0.000 0.417 145 H N 2.373 121.481 119.070 0.062 0.000 2.652 145 H HA 0.169 4.725 4.556 -0.001 0.000 0.233 145 H C 0.451 175.714 175.328 -0.107 0.000 1.762 145 H CA -0.219 55.825 56.048 -0.007 0.000 1.285 145 H CB 0.305 30.112 29.762 0.074 0.000 1.668 145 H HN 0.537 nan 8.280 nan 0.000 0.550 146 G N 0.422 109.156 108.800 -0.110 0.000 2.432 146 G HA2 0.292 4.252 3.960 -0.001 0.000 0.239 146 G HA3 0.292 4.252 3.960 -0.001 0.000 0.239 146 G C 0.876 175.498 174.900 -0.462 0.000 1.291 146 G CA 0.412 45.382 45.100 -0.217 0.000 0.863 146 G HN 0.739 nan 8.290 nan 0.000 0.560 147 G N 2.299 110.663 108.800 -0.727 0.000 2.596 147 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.304 147 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.304 147 G C 0.807 175.272 174.900 -0.726 0.000 1.189 147 G CA 0.597 44.749 45.100 -1.580 0.000 0.986 147 G HN 0.647 nan 8.290 nan 0.000 0.548 148 D N 3.152 123.207 120.400 -0.575 0.000 2.328 148 D HA 0.399 5.039 4.640 -0.001 0.000 0.226 148 D C 1.539 177.947 176.300 0.180 0.000 1.066 148 D CA 1.783 55.684 54.000 -0.165 0.000 0.861 148 D CB -0.066 40.478 40.800 -0.427 0.000 0.912 148 D HN 1.590 nan 8.370 nan 0.000 0.521 149 G N 0.617 109.486 108.800 0.115 0.000 2.741 149 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.222 149 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.222 149 G C -0.697 174.501 174.900 0.497 0.000 1.364 149 G CA -0.709 44.618 45.100 0.378 0.000 0.866 149 G HN 0.219 nan 8.290 nan 0.000 0.555 150 W N 0.605 122.247 121.300 0.569 0.000 2.158 150 W HA 0.568 5.228 4.660 -0.001 0.000 0.339 150 W C 0.869 177.511 176.519 0.205 0.000 1.294 150 W CA 0.567 58.124 57.345 0.354 0.000 1.231 150 W CB 0.773 30.358 29.460 0.209 0.000 1.143 150 W HN 0.646 nan 8.180 nan 0.000 0.571 151 K N 1.548 122.082 120.400 0.223 0.000 2.525 151 K HA 0.484 4.804 4.320 -0.001 0.000 0.254 151 K C -1.631 174.883 176.600 -0.144 0.000 0.934 151 K CA -0.734 55.418 56.287 -0.225 0.000 0.802 151 K CB 1.630 33.434 32.500 -1.161 0.000 1.295 151 K HN 0.267 nan 8.250 nan 0.000 0.433 152 V N 3.716 123.498 119.914 -0.221 0.000 2.498 152 V HA 0.297 4.417 4.120 -0.001 0.000 0.279 152 V C -0.214 175.614 176.094 -0.442 0.000 1.048 152 V CA -0.008 62.054 62.300 -0.395 0.000 0.967 152 V CB 1.131 32.714 31.823 -0.401 0.000 0.988 152 V HN 0.814 nan 8.190 nan 0.000 0.473 153 E N 2.743 122.557 120.200 -0.642 0.000 2.393 153 E HA 0.453 4.802 4.350 -0.001 0.000 0.273 153 E C -1.150 175.054 176.600 -0.661 0.000 0.918 153 E CA -0.910 55.145 56.400 -0.574 0.000 0.773 153 E CB 2.603 31.995 29.700 -0.514 0.000 1.275 153 E HN 0.683 nan 8.360 nan 0.000 0.451 154 E N 1.290 121.291 120.200 -0.330 0.000 2.313 154 E HA 0.068 4.418 4.350 -0.001 0.000 0.272 154 E C 0.639 177.227 176.600 -0.019 0.000 1.038 154 E CA -0.497 55.792 56.400 -0.186 0.000 0.863 154 E CB 0.991 30.636 29.700 -0.091 0.000 1.060 154 E HN 0.239 nan 8.360 nan 0.000 0.402 155 L N 2.265 123.519 121.223 0.051 0.000 2.270 155 L HA -0.104 4.236 4.340 -0.001 0.000 0.217 155 L C -1.414 175.589 176.870 0.222 0.000 1.107 155 L CA 1.549 56.515 54.840 0.210 0.000 0.772 155 L CB -1.552 40.592 42.059 0.142 0.000 0.902 155 L HN 0.509 nan 8.230 nan 0.000 0.439 156 P HA 0.235 nan 4.420 nan 0.000 0.293 156 P C 0.109 177.553 177.300 0.240 0.000 1.300 156 P CA -0.228 63.003 63.100 0.218 0.000 0.792 156 P CB 1.035 32.831 31.700 0.162 0.000 0.925 157 G N 2.479 111.469 108.800 0.316 0.000 2.634 157 G HA2 0.050 4.010 3.960 -0.001 0.000 0.255 157 G HA3 0.050 4.010 3.960 -0.001 0.000 0.255 157 G C -0.262 174.734 174.900 0.161 0.000 1.205 157 G CA -0.474 44.800 45.100 0.290 0.000 0.884 157 G HN 0.463 nan 8.290 nan 0.000 0.549 158 D N 0.300 120.781 120.400 0.136 0.000 2.531 158 D HA -0.084 4.555 4.640 -0.001 0.000 0.239 158 D C 0.518 176.876 176.300 0.096 0.000 1.144 158 D CA 0.733 54.794 54.000 0.101 0.000 0.869 158 D CB 0.118 40.968 40.800 0.084 0.000 1.160 158 D HN 0.383 nan 8.370 nan 0.000 0.484 159 N N 1.224 119.982 118.700 0.096 0.000 2.701 159 N HA -0.208 4.531 4.740 -0.001 0.000 0.257 159 N C -0.020 175.523 175.510 0.055 0.000 0.969 159 N CA 1.018 54.119 53.050 0.086 0.000 0.786 159 N CB -0.442 38.115 38.487 0.116 0.000 0.917 159 N HN 0.463 nan 8.380 nan 0.000 0.541 160 G N -1.289 107.544 108.800 0.054 0.000 2.453 160 G HA2 0.629 4.588 3.960 -0.001 0.000 0.323 160 G HA3 0.629 4.588 3.960 -0.001 0.000 0.323 160 G C -0.081 174.865 174.900 0.077 0.000 1.198 160 G CA -0.347 44.763 45.100 0.017 0.000 0.959 160 G HN 0.368 nan 8.290 nan 0.000 0.482 161 V N -0.685 119.273 119.914 0.075 0.000 3.134 161 V HA 0.603 4.723 4.120 -0.001 0.000 0.313 161 V C 0.143 176.432 176.094 0.324 0.000 1.069 161 V CA -0.994 61.401 62.300 0.158 0.000 1.048 161 V CB 1.742 33.635 31.823 0.117 0.000 1.119 161 V HN 0.584 nan 8.190 nan 0.000 0.461 162 E N 1.687 122.035 120.200 0.246 0.000 2.415 162 E HA 0.104 4.454 4.350 -0.001 0.000 0.263 162 E C -0.823 175.938 176.600 0.269 0.000 0.995 162 E CA 0.156 56.695 56.400 0.231 0.000 0.915 162 E CB 0.515 30.280 29.700 0.109 0.000 0.951 162 E HN 0.657 nan 8.360 nan 0.000 0.449 163 F N 3.514 123.451 119.950 -0.020 0.000 2.494 163 F HA 0.037 4.563 4.527 -0.001 0.000 0.351 163 F C 0.459 176.071 175.800 -0.313 0.000 1.205 163 F CA -0.294 57.443 58.000 -0.437 0.000 1.125 163 F CB 0.128 38.717 39.000 -0.684 0.000 1.268 163 F HN 0.071 nan 8.300 nan 0.000 0.593 164 T N 2.214 116.382 114.554 -0.644 0.000 3.145 164 T HA 0.415 4.764 4.350 -0.001 0.000 0.362 164 T C 0.086 174.413 174.700 -0.621 0.000 1.340 164 T CA -0.295 61.534 62.100 -0.451 0.000 1.069 164 T CB 1.275 69.999 68.868 -0.239 0.000 1.129 164 T HN 0.723 nan 8.240 nan 0.000 0.585 165 Q N 1.077 120.487 119.800 -0.651 0.000 2.013 165 Q HA 0.059 4.399 4.340 -0.001 0.000 0.158 165 Q C -1.421 174.324 176.000 -0.424 0.000 0.689 165 Q CA 0.248 55.618 55.803 -0.722 0.000 0.835 165 Q CB 0.211 28.099 28.738 -1.416 0.000 1.165 165 Q HN 0.522 nan 8.270 nan 0.000 0.343 166 D N 0.891 121.117 120.400 -0.289 0.000 2.328 166 D HA 0.203 4.843 4.640 -0.001 0.000 0.243 166 D C -0.458 175.854 176.300 0.021 0.000 1.324 166 D CA -0.068 53.903 54.000 -0.049 0.000 0.966 166 D CB 0.691 41.512 40.800 0.034 0.000 1.324 166 D HN 0.239 nan 8.370 nan 0.000 0.549 167 D N 0.878 121.258 120.400 -0.033 0.000 2.332 167 D HA -0.194 4.445 4.640 -0.001 0.000 0.209 167 D C 1.567 177.870 176.300 0.004 0.000 0.988 167 D CA 1.101 55.095 54.000 -0.010 0.000 0.912 167 D CB 0.293 41.077 40.800 -0.027 0.000 0.899 167 D HN 0.425 nan 8.370 nan 0.000 0.477 168 S N -0.263 115.441 115.700 0.006 0.000 2.501 168 S HA -0.007 4.463 4.470 -0.001 0.000 0.220 168 S C 0.842 175.438 174.600 -0.006 0.000 0.997 168 S CA -0.262 57.939 58.200 0.001 0.000 0.919 168 S CB 0.282 63.483 63.200 0.002 0.000 0.778 168 S HN -0.095 nan 8.310 nan 0.000 0.523 169 V N 3.072 122.984 119.914 -0.002 0.000 2.455 169 V HA 0.353 4.473 4.120 -0.001 0.000 0.273 169 V C 0.697 176.743 176.094 -0.081 0.000 1.045 169 V CA -0.270 61.989 62.300 -0.068 0.000 0.976 169 V CB 1.254 32.970 31.823 -0.178 0.000 0.993 169 V HN 0.244 nan 8.190 nan 0.000 0.475 170 K N 3.016 123.359 120.400 -0.094 0.000 2.370 170 K HA 0.342 4.662 4.320 -0.001 0.000 0.194 170 K C 0.311 176.845 176.600 -0.110 0.000 1.070 170 K CA 0.558 56.797 56.287 -0.079 0.000 0.998 170 K CB 0.468 32.926 32.500 -0.070 0.000 0.911 170 K HN 0.603 nan 8.250 nan 0.000 0.533 171 K N -0.348 119.952 120.400 -0.166 0.000 2.522 171 K HA 0.402 4.721 4.320 -0.001 0.000 0.275 171 K C -1.292 175.171 176.600 -0.227 0.000 1.006 171 K CA -1.054 55.067 56.287 -0.277 0.000 0.890 171 K CB 2.375 34.666 32.500 -0.348 0.000 1.475 171 K HN -0.129 nan 8.250 nan 0.000 0.441 172 Y N -1.870 118.299 120.300 -0.219 0.000 2.638 172 Y HA 0.615 5.165 4.550 -0.001 0.000 0.335 172 Y C -1.584 174.176 175.900 -0.232 0.000 1.155 172 Y CA -1.563 56.470 58.100 -0.112 0.000 1.046 172 Y CB 0.630 39.189 38.460 0.165 0.000 1.303 172 Y HN 0.363 nan 8.280 nan 0.000 0.460 173 F N 1.758 121.871 119.950 0.271 0.000 2.415 173 F HA 0.778 5.305 4.527 -0.001 0.000 0.348 173 F C 0.366 176.516 175.800 0.583 0.000 1.119 173 F CA -0.728 57.406 58.000 0.222 0.000 1.069 173 F CB 1.736 40.640 39.000 -0.160 0.000 1.124 173 F HN 0.793 nan 8.300 nan 0.000 0.472 174 A N 2.449 125.692 122.820 0.704 0.000 2.276 174 A HA 0.642 4.962 4.320 -0.001 0.000 0.316 174 A C -0.032 177.878 177.584 0.543 0.000 1.229 174 A CA -0.556 51.836 52.037 0.592 0.000 0.851 174 A CB 0.355 19.616 19.000 0.436 0.000 1.165 174 A HN 0.775 nan 8.150 nan 0.000 0.513 175 S N 1.958 117.815 115.700 0.262 0.000 2.693 175 S HA 0.739 5.208 4.470 -0.001 0.000 0.276 175 S C 0.506 175.124 174.600 0.031 0.000 1.192 175 S CA 0.123 58.235 58.200 -0.146 0.000 0.994 175 S CB 1.506 64.447 63.200 -0.431 0.000 1.012 175 S HN 0.983 nan 8.310 nan 0.000 0.550 176 S N -0.822 114.785 115.700 -0.155 0.000 3.362 176 S HA 0.533 5.002 4.470 -0.001 0.000 0.235 176 S C 0.315 174.790 174.600 -0.208 0.000 1.026 176 S CA -0.422 57.653 58.200 -0.207 0.000 1.257 176 S CB -0.283 62.680 63.200 -0.396 0.000 1.187 176 S HN 0.879 nan 8.310 nan 0.000 0.660 177 F N 0.435 120.217 119.950 -0.280 0.000 2.727 177 F HA 0.624 5.151 4.527 -0.001 0.000 0.302 177 F C 0.277 175.902 175.800 -0.290 0.000 1.097 177 F CA -0.395 57.406 58.000 -0.332 0.000 1.330 177 F CB -0.131 38.546 39.000 -0.539 0.000 1.084 177 F HN 0.248 nan 8.300 nan 0.000 0.578 178 E N -1.075 118.860 120.200 -0.441 0.000 2.429 178 E HA 0.213 4.563 4.350 -0.001 0.000 0.276 178 E C -1.545 174.877 176.600 -0.297 0.000 0.953 178 E CA -1.141 55.084 56.400 -0.292 0.000 0.787 178 E CB 1.172 30.750 29.700 -0.204 0.000 1.307 178 E HN 0.180 nan 8.360 nan 0.000 0.458 179 W N 1.165 122.365 121.300 -0.166 0.000 2.435 179 W HA -0.001 4.659 4.660 -0.001 0.000 0.337 179 W C -0.300 176.042 176.519 -0.294 0.000 1.300 179 W CA -0.155 57.070 57.345 -0.200 0.000 1.298 179 W CB 0.275 29.655 29.460 -0.134 0.000 1.217 179 W HN 0.236 nan 8.180 nan 0.000 0.565 180 C N 5.045 124.245 119.300 -0.167 0.000 2.322 180 C HA 0.614 5.074 4.460 -0.001 0.000 0.324 180 C C 0.135 175.035 174.990 -0.150 0.000 1.284 180 C CA -1.105 57.594 59.018 -0.531 0.000 1.606 180 C CB 0.429 27.239 27.740 -1.549 0.000 2.251 180 C HN 0.583 nan 8.230 nan 0.000 0.502 181 R N 2.293 122.914 120.500 0.202 0.000 2.750 181 R HA 0.737 5.077 4.340 -0.001 0.000 0.281 181 R C -0.941 175.617 176.300 0.430 0.000 0.972 181 R CA -0.702 55.589 56.100 0.319 0.000 0.912 181 R CB 2.401 32.750 30.300 0.082 0.000 1.187 181 R HN 0.872 nan 8.270 nan 0.000 0.464 182 K N 0.139 120.710 120.400 0.285 0.000 2.533 182 K HA 0.856 5.176 4.320 -0.001 0.000 0.272 182 K C -1.663 175.125 176.600 0.313 0.000 0.985 182 K CA -1.071 55.304 56.287 0.147 0.000 0.876 182 K CB 2.337 34.651 32.500 -0.309 0.000 1.452 182 K HN 0.563 nan 8.250 nan 0.000 0.439 183 A N 0.825 123.890 122.820 0.408 0.000 2.566 183 A HA 0.619 4.939 4.320 -0.001 0.000 0.292 183 A C -1.719 176.045 177.584 0.299 0.000 1.112 183 A CA -0.693 51.582 52.037 0.395 0.000 0.707 183 A CB 2.308 21.422 19.000 0.189 0.000 1.302 183 A HN 0.662 nan 8.150 nan 0.000 0.409 184 Q N 0.139 120.013 119.800 0.123 0.000 2.315 184 Q HA 0.581 4.921 4.340 -0.001 0.000 0.273 184 Q C -1.907 174.072 176.000 -0.036 0.000 1.053 184 Q CA -0.560 55.159 55.803 -0.139 0.000 0.817 184 Q CB 2.666 31.085 28.738 -0.532 0.000 1.326 184 Q HN 0.597 nan 8.270 nan 0.000 0.423 185 V N 4.870 124.762 119.914 -0.037 0.000 2.398 185 V HA 0.479 4.598 4.120 -0.001 0.000 0.286 185 V C -0.274 175.857 176.094 0.062 0.000 1.026 185 V CA -0.418 61.900 62.300 0.029 0.000 0.868 185 V CB 1.342 33.171 31.823 0.010 0.000 0.982 185 V HN 0.658 nan 8.190 nan 0.000 0.443 186 I N 3.877 124.504 120.570 0.096 0.000 2.377 186 I HA 0.356 4.526 4.170 -0.001 0.000 0.293 186 I C -0.303 175.877 176.117 0.104 0.000 0.987 186 I CA -0.397 60.934 61.300 0.052 0.000 1.185 186 I CB 1.769 39.764 38.000 -0.009 0.000 1.341 186 I HN 0.511 nan 8.210 nan 0.000 0.455 187 D N 6.841 127.262 120.400 0.035 0.000 2.428 187 D HA 0.216 4.856 4.640 -0.001 0.000 0.221 187 D C 0.807 176.978 176.300 -0.215 0.000 1.123 187 D CA -0.124 53.749 54.000 -0.211 0.000 0.869 187 D CB 1.138 41.927 40.800 -0.018 0.000 1.032 187 D HN 0.439 nan 8.370 nan 0.000 0.506 188 L N 3.014 124.061 121.223 -0.294 0.000 2.093 188 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 188 L C 2.382 179.276 176.870 0.040 0.000 1.085 188 L CA 1.007 55.816 54.840 -0.050 0.000 0.755 188 L CB -0.215 41.785 42.059 -0.097 0.000 0.904 188 L HN 0.449 nan 8.230 nan 0.000 0.435 189 Q N 0.147 119.887 119.800 -0.100 0.000 2.084 189 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 189 Q C 2.383 178.357 176.000 -0.043 0.000 0.978 189 Q CA 1.557 57.334 55.803 -0.044 0.000 0.844 189 Q CB -0.420 28.285 28.738 -0.054 0.000 0.898 189 Q HN 0.538 nan 8.270 nan 0.000 0.426 190 A N 1.372 124.154 122.820 -0.064 0.000 2.067 190 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 190 A C 1.595 179.154 177.584 -0.041 0.000 1.158 190 A CA 0.929 52.941 52.037 -0.041 0.000 0.661 190 A CB 0.009 18.993 19.000 -0.027 0.000 0.801 190 A HN 0.149 nan 8.150 nan 0.000 0.452 191 E N -1.113 119.074 120.200 -0.022 0.000 2.437 191 E HA 0.240 4.590 4.350 -0.001 0.000 0.189 191 E C 1.104 177.573 176.600 -0.219 0.000 1.054 191 E CA 0.613 56.995 56.400 -0.030 0.000 0.874 191 E CB 0.009 29.780 29.700 0.118 0.000 1.011 191 E HN 0.747 nan 8.360 nan 0.000 0.474 192 G N 0.905 109.565 108.800 -0.233 0.000 2.179 192 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 192 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 192 G C -0.249 174.360 174.900 -0.486 0.000 0.990 192 G CA -0.398 44.483 45.100 -0.365 0.000 0.646 192 G HN 0.221 nan 8.290 nan 0.000 0.517 193 Y N 0.983 121.263 120.300 -0.034 0.000 2.404 193 Y HA 0.517 5.066 4.550 -0.001 0.000 0.344 193 Y C 0.996 176.857 175.900 -0.066 0.000 0.970 193 Y CA -1.328 56.691 58.100 -0.136 0.000 1.180 193 Y CB -0.155 38.201 38.460 -0.174 0.000 1.138 193 Y HN 0.421 nan 8.280 nan 0.000 0.510 194 W N 2.711 124.011 121.300 0.000 0.000 2.126 194 W HA 0.288 4.948 4.660 -0.000 0.000 0.346 194 W C 1.352 177.885 176.519 0.024 0.000 1.279 194 W CA -0.653 56.680 57.345 -0.021 0.000 1.259 194 W CB 0.656 30.069 29.460 -0.077 0.000 1.133 194 W HN 0.732 nan 8.180 nan 0.000 0.592 195 E N 0.499 120.819 120.200 0.200 0.000 2.086 195 E HA -0.366 3.984 4.350 -0.001 0.000 0.200 195 E C 1.351 178.001 176.600 0.084 0.000 1.012 195 E CA 2.369 58.833 56.400 0.107 0.000 0.812 195 E CB -0.225 29.531 29.700 0.094 0.000 0.743 195 E HN 0.748 nan 8.360 nan 0.000 0.453 196 E N 0.613 120.924 120.200 0.185 0.000 2.112 196 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 196 E C 1.940 178.561 176.600 0.034 0.000 0.979 196 E CA 0.904 57.395 56.400 0.152 0.000 0.814 196 E CB -0.234 29.624 29.700 0.263 0.000 0.762 196 E HN 0.327 nan 8.360 nan 0.000 0.460 197 L N 0.443 121.544 121.223 -0.202 0.000 2.083 197 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 197 L C 1.669 178.443 176.870 -0.161 0.000 1.083 197 L CA 1.700 56.343 54.840 -0.328 0.000 0.752 197 L CB -0.642 40.747 42.059 -1.116 0.000 0.899 197 L HN 0.142 nan 8.230 nan 0.000 0.433 198 L N -0.369 120.781 121.223 -0.122 0.000 2.109 198 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 198 L C 2.222 179.100 176.870 0.014 0.000 1.086 198 L CA 1.043 55.867 54.840 -0.025 0.000 0.760 198 L CB -0.738 41.316 42.059 -0.009 0.000 0.910 198 L HN 0.222 nan 8.230 nan 0.000 0.437 199 D N -0.973 119.431 120.400 0.006 0.000 2.149 199 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 199 D C 2.062 178.348 176.300 -0.024 0.000 0.972 199 D CA 1.338 55.343 54.000 0.009 0.000 0.835 199 D CB -0.046 40.770 40.800 0.026 0.000 0.966 199 D HN 0.218 nan 8.370 nan 0.000 0.476 200 T N -0.329 114.206 114.554 -0.031 0.000 2.914 200 T HA -0.014 4.335 4.350 -0.001 0.000 0.240 200 T C 1.991 176.633 174.700 -0.098 0.000 1.025 200 T CA 1.167 63.240 62.100 -0.046 0.000 1.198 200 T CB -0.481 68.386 68.868 -0.003 0.000 0.892 200 T HN 0.015 nan 8.240 nan 0.000 0.417 201 T N 1.925 116.395 114.554 -0.139 0.000 2.803 201 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 201 T C 0.607 175.209 174.700 -0.163 0.000 1.052 201 T CA 0.782 62.770 62.100 -0.188 0.000 1.136 201 T CB -0.406 68.282 68.868 -0.300 0.000 0.864 201 T HN 0.486 nan 8.240 nan 0.000 0.467 202 Q N 0.715 120.421 119.800 -0.156 0.000 2.443 202 Q HA -0.131 4.209 4.340 -0.001 0.000 0.337 202 Q C -2.503 173.400 176.000 -0.162 0.000 1.401 202 Q CA -0.222 55.405 55.803 -0.293 0.000 0.943 202 Q CB -1.188 27.164 28.738 -0.644 0.000 1.177 202 Q HN 0.454 nan 8.270 nan 0.000 0.394 203 P HA 0.150 nan 4.420 nan 0.000 0.272 203 P C -0.284 177.112 177.300 0.160 0.000 1.230 203 P CA 0.029 63.165 63.100 0.061 0.000 0.788 203 P CB 0.685 32.418 31.700 0.054 0.000 0.949 204 A N 2.945 125.844 122.820 0.131 0.000 2.548 204 A HA 0.191 4.511 4.320 -0.001 0.000 0.247 204 A C 0.402 178.064 177.584 0.131 0.000 1.067 204 A CA 0.245 52.374 52.037 0.154 0.000 0.757 204 A CB -0.998 18.069 19.000 0.110 0.000 0.996 204 A HN 0.466 nan 8.150 nan 0.000 0.504 205 I N 3.380 124.039 120.570 0.148 0.000 2.382 205 I HA 0.318 4.488 4.170 -0.001 0.000 0.286 205 I C -0.632 175.531 176.117 0.076 0.000 1.002 205 I CA -0.571 60.758 61.300 0.049 0.000 1.135 205 I CB 1.930 39.876 38.000 -0.090 0.000 1.288 205 I HN 0.318 nan 8.210 nan 0.000 0.448 206 V N 7.218 127.090 119.914 -0.070 0.000 2.459 206 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 206 V C -0.243 175.641 176.094 -0.351 0.000 1.029 206 V CA -0.700 61.460 62.300 -0.234 0.000 0.874 206 V CB 2.230 33.848 31.823 -0.343 0.000 0.985 206 V HN 0.398 nan 8.190 nan 0.000 0.438 207 V N 5.588 125.360 119.914 -0.236 0.000 2.525 207 V HA 0.542 4.662 4.120 -0.001 0.000 0.299 207 V C -0.380 175.654 176.094 -0.100 0.000 1.034 207 V CA -0.708 61.542 62.300 -0.083 0.000 0.863 207 V CB 2.022 33.929 31.823 0.139 0.000 0.999 207 V HN 0.949 nan 8.190 nan 0.000 0.423 208 K N 3.209 123.573 120.400 -0.060 0.000 2.395 208 K HA 0.822 5.142 4.320 -0.001 0.000 0.247 208 K C -1.605 175.133 176.600 0.230 0.000 0.973 208 K CA -1.010 55.275 56.287 -0.004 0.000 0.828 208 K CB 2.687 35.124 32.500 -0.106 0.000 1.272 208 K HN 0.536 nan 8.250 nan 0.000 0.439 209 D N 0.193 120.708 120.400 0.192 0.000 2.736 209 D HA 0.412 5.051 4.640 -0.001 0.000 0.223 209 D C -1.789 174.641 176.300 0.216 0.000 1.231 209 D CA -0.434 53.815 54.000 0.415 0.000 0.818 209 D CB 1.053 42.246 40.800 0.655 0.000 1.587 209 D HN 0.305 nan 8.370 nan 0.000 0.463 210 W N 2.976 124.529 121.300 0.421 0.000 2.529 210 W HA 0.536 5.195 4.660 -0.001 0.000 0.321 210 W C -0.573 176.261 176.519 0.526 0.000 1.047 210 W CA -0.714 56.870 57.345 0.399 0.000 1.216 210 W CB 1.096 30.776 29.460 0.367 0.000 1.357 210 W HN 0.246 nan 8.180 nan 0.000 0.489 211 Y N 0.571 121.159 120.300 0.479 0.000 2.581 211 Y HA 0.862 5.411 4.550 -0.001 0.000 0.345 211 Y C -0.321 175.614 175.900 0.058 0.000 1.036 211 Y CA -1.458 56.771 58.100 0.215 0.000 1.042 211 Y CB 1.663 39.890 38.460 -0.389 0.000 1.289 211 Y HN 0.381 nan 8.280 nan 0.000 0.471 212 S N 0.682 116.280 115.700 -0.171 0.000 2.672 212 S HA 0.952 5.422 4.470 -0.001 0.000 0.271 212 S C -0.802 173.618 174.600 -0.299 0.000 1.171 212 S CA -0.428 57.463 58.200 -0.514 0.000 0.817 212 S CB 1.330 63.649 63.200 -1.468 0.000 1.150 212 S HN 1.620 nan 8.310 nan 0.000 0.478 213 G N -0.289 108.336 108.800 -0.292 0.000 2.658 213 G HA2 0.669 4.629 3.960 -0.001 0.000 0.292 213 G HA3 0.669 4.629 3.960 -0.001 0.000 0.292 213 G C -1.206 173.596 174.900 -0.163 0.000 1.320 213 G CA -1.127 43.883 45.100 -0.150 0.000 0.933 213 G HN 0.765 nan 8.290 nan 0.000 0.476 214 R N -0.929 119.537 120.500 -0.058 0.000 2.637 214 R HA 0.346 4.686 4.340 -0.001 0.000 0.269 214 R C 1.720 178.023 176.300 0.006 0.000 1.089 214 R CA 0.350 56.449 56.100 -0.002 0.000 1.177 214 R CB 0.581 30.950 30.300 0.115 0.000 1.091 214 R HN 0.641 nan 8.270 nan 0.000 0.540 215 T N -2.946 111.626 114.554 0.029 0.000 3.067 215 T HA -0.057 4.292 4.350 -0.001 0.000 0.261 215 T C 0.722 175.452 174.700 0.051 0.000 1.110 215 T CA 0.719 62.837 62.100 0.029 0.000 1.113 215 T CB -0.058 68.829 68.868 0.032 0.000 0.917 215 T HN 0.677 nan 8.240 nan 0.000 0.499 216 D N 1.204 121.667 120.400 0.105 0.000 2.363 216 D HA 0.531 5.170 4.640 -0.001 0.000 0.214 216 D C 0.314 176.634 176.300 0.034 0.000 1.093 216 D CA -0.332 53.745 54.000 0.128 0.000 0.837 216 D CB 0.078 41.029 40.800 0.251 0.000 0.948 216 D HN 0.610 nan 8.370 nan 0.000 0.507 217 A N -0.479 122.325 122.820 -0.026 0.000 2.590 217 A HA 0.618 4.937 4.320 -0.001 0.000 0.296 217 A C -0.053 177.456 177.584 -0.125 0.000 1.050 217 A CA -0.516 51.394 52.037 -0.211 0.000 0.697 217 A CB 0.745 19.517 19.000 -0.379 0.000 1.277 217 A HN 0.175 nan 8.150 nan 0.000 0.411 218 G N 0.313 109.001 108.800 -0.187 0.000 2.528 218 G HA2 0.744 4.704 3.960 -0.001 0.000 0.289 218 G HA3 0.744 4.704 3.960 -0.001 0.000 0.289 218 G C 0.073 174.905 174.900 -0.114 0.000 1.192 218 G CA 0.380 45.405 45.100 -0.126 0.000 0.921 218 G HN 2.166 nan 8.290 nan 0.000 0.512 219 S N -1.136 114.519 115.700 -0.075 0.000 2.587 219 S HA 0.657 5.127 4.470 -0.001 0.000 0.269 219 S C -1.179 173.390 174.600 -0.051 0.000 1.154 219 S CA -0.925 57.231 58.200 -0.073 0.000 0.824 219 S CB 1.250 64.436 63.200 -0.024 0.000 1.118 219 S HN 0.586 nan 8.310 nan 0.000 0.462 220 L N 1.434 122.599 121.223 -0.097 0.000 2.341 220 L HA 0.732 5.072 4.340 -0.001 0.000 0.267 220 L C -1.294 175.621 176.870 0.076 0.000 1.009 220 L CA -0.904 53.914 54.840 -0.037 0.000 0.819 220 L CB 1.799 43.755 42.059 -0.172 0.000 1.323 220 L HN 0.870 nan 8.230 nan 0.000 0.425 221 Y N 1.096 121.408 120.300 0.021 0.000 2.477 221 Y HA 0.574 5.123 4.550 -0.001 0.000 0.347 221 Y C -1.033 174.901 175.900 0.057 0.000 0.981 221 Y CA -0.582 57.517 58.100 -0.002 0.000 1.033 221 Y CB 2.048 40.252 38.460 -0.425 0.000 1.245 221 Y HN 0.638 nan 8.280 nan 0.000 0.455 222 E N 5.728 125.517 120.200 -0.684 0.000 2.308 222 E HA 0.552 4.902 4.350 -0.001 0.000 0.275 222 E C -2.384 173.662 176.600 -0.923 0.000 0.890 222 E CA -0.927 55.045 56.400 -0.713 0.000 0.754 222 E CB 2.148 31.511 29.700 -0.562 0.000 1.207 222 E HN 0.773 nan 8.360 nan 0.000 0.426 223 L N 2.905 123.754 121.223 -0.622 0.000 2.410 223 L HA 0.620 4.960 4.340 -0.001 0.000 0.270 223 L C -1.457 175.218 176.870 -0.324 0.000 0.983 223 L CA -0.134 54.463 54.840 -0.405 0.000 0.822 223 L CB 2.325 44.264 42.059 -0.200 0.000 1.285 223 L HN 0.549 nan 8.230 nan 0.000 0.409 224 T N 3.866 118.241 114.554 -0.298 0.000 2.824 224 T HA 0.672 5.022 4.350 -0.001 0.000 0.282 224 T C -0.965 173.642 174.700 -0.156 0.000 0.993 224 T CA -0.437 61.531 62.100 -0.221 0.000 0.967 224 T CB 1.761 70.505 68.868 -0.206 0.000 0.960 224 T HN 0.302 nan 8.240 nan 0.000 0.441 225 V N 3.904 123.812 119.914 -0.010 0.000 2.638 225 V HA 0.596 4.715 4.120 -0.001 0.000 0.306 225 V C -0.277 175.889 176.094 0.120 0.000 1.052 225 V CA -0.996 61.349 62.300 0.076 0.000 0.885 225 V CB 2.103 34.072 31.823 0.245 0.000 0.999 225 V HN 0.736 nan 8.190 nan 0.000 0.424 226 R N 3.724 124.224 120.500 0.000 0.000 2.740 226 R HA 0.741 5.080 4.340 -0.001 0.000 0.282 226 R C -1.383 174.795 176.300 -0.203 0.000 0.969 226 R CA -0.790 55.264 56.100 -0.077 0.000 0.918 226 R CB 2.272 32.542 30.300 -0.051 0.000 1.175 226 R HN 0.564 nan 8.270 nan 0.000 0.464 227 L N 4.219 125.249 121.223 -0.321 0.000 2.272 227 L HA 0.482 4.821 4.340 -0.001 0.000 0.289 227 L C -0.554 176.219 176.870 -0.162 0.000 1.032 227 L CA -0.466 54.165 54.840 -0.348 0.000 0.810 227 L CB 0.699 42.410 42.059 -0.580 0.000 1.205 227 L HN 0.363 nan 8.230 nan 0.000 0.422 228 L N 1.865 123.049 121.223 -0.065 0.000 2.319 228 L HA 0.561 4.900 4.340 -0.001 0.000 0.267 228 L C 0.555 177.475 176.870 0.083 0.000 1.011 228 L CA -0.507 54.338 54.840 0.009 0.000 0.818 228 L CB 2.311 44.385 42.059 0.024 0.000 1.316 228 L HN 0.691 nan 8.230 nan 0.000 0.432 229 S N -0.762 114.987 115.700 0.082 0.000 2.646 229 S HA 0.168 4.638 4.470 -0.001 0.000 0.273 229 S C 0.828 175.561 174.600 0.222 0.000 1.168 229 S CA -0.401 57.867 58.200 0.112 0.000 1.013 229 S CB 0.762 64.000 63.200 0.063 0.000 1.098 229 S HN 0.736 nan 8.310 nan 0.000 0.544 230 E N 0.678 121.000 120.200 0.203 0.000 2.160 230 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 230 E C 0.584 177.269 176.600 0.142 0.000 0.991 230 E CA 1.662 58.220 56.400 0.263 0.000 0.810 230 E CB -0.743 29.049 29.700 0.152 0.000 0.742 230 E HN 0.754 nan 8.360 nan 0.000 0.466 231 N N 0.262 118.998 118.700 0.059 0.000 2.338 231 N HA 0.137 4.877 4.740 -0.001 0.000 0.251 231 N C -0.914 174.571 175.510 -0.040 0.000 1.199 231 N CA -0.081 52.967 53.050 -0.004 0.000 0.879 231 N CB 0.781 39.273 38.487 0.007 0.000 1.159 231 N HN 0.088 nan 8.380 nan 0.000 0.514 232 E N -0.225 119.937 120.200 -0.063 0.000 3.763 232 E HA -0.157 4.193 4.350 -0.001 0.000 0.319 232 E C -1.229 175.343 176.600 -0.047 0.000 0.804 232 E CA 0.384 56.728 56.400 -0.093 0.000 1.196 232 E CB -0.782 28.849 29.700 -0.115 0.000 1.607 232 E HN 0.470 nan 8.360 nan 0.000 0.431 233 D N 0.957 121.346 120.400 -0.019 0.000 2.390 233 D HA 0.105 4.745 4.640 -0.001 0.000 0.249 233 D C 0.305 176.598 176.300 -0.012 0.000 1.144 233 D CA 0.100 54.093 54.000 -0.011 0.000 0.880 233 D CB 1.228 42.031 40.800 0.005 0.000 1.182 233 D HN -0.138 nan 8.370 nan 0.000 0.451 234 V N 4.117 124.020 119.914 -0.017 0.000 2.415 234 V HA 0.007 4.126 4.120 -0.001 0.000 0.267 234 V C 1.581 177.671 176.094 -0.007 0.000 1.042 234 V CA -0.059 62.228 62.300 -0.021 0.000 1.000 234 V CB 0.345 32.155 31.823 -0.023 0.000 1.015 234 V HN 0.440 nan 8.190 nan 0.000 0.478 235 L N 3.585 124.798 121.223 -0.015 0.000 2.298 235 L HA 0.460 4.800 4.340 -0.001 0.000 0.209 235 L C 1.035 177.920 176.870 0.027 0.000 1.084 235 L CA 0.909 55.755 54.840 0.010 0.000 0.816 235 L CB -0.046 42.022 42.059 0.016 0.000 0.967 235 L HN 0.732 nan 8.230 nan 0.000 0.460 236 A N -0.049 122.762 122.820 -0.014 0.000 2.587 236 A HA 0.688 5.007 4.320 -0.001 0.000 0.293 236 A C -1.269 176.367 177.584 0.087 0.000 1.087 236 A CA -0.352 51.722 52.037 0.063 0.000 0.692 236 A CB 2.221 21.233 19.000 0.021 0.000 1.291 236 A HN 0.054 nan 8.150 nan 0.000 0.407 237 E N 0.420 120.772 120.200 0.253 0.000 2.321 237 E HA 0.505 4.855 4.350 -0.001 0.000 0.281 237 E C -2.259 174.524 176.600 0.304 0.000 0.910 237 E CA -0.437 56.105 56.400 0.237 0.000 0.770 237 E CB 1.610 31.352 29.700 0.069 0.000 1.225 237 E HN 0.588 nan 8.360 nan 0.000 0.417 238 F N 3.428 123.441 119.950 0.104 0.000 2.426 238 F HA 0.725 5.252 4.527 -0.001 0.000 0.348 238 F C -1.137 174.558 175.800 -0.176 0.000 1.124 238 F CA -0.427 57.432 58.000 -0.234 0.000 1.008 238 F CB 1.398 40.050 39.000 -0.580 0.000 1.139 238 F HN 0.472 nan 8.300 nan 0.000 0.452 239 A N 3.581 125.889 122.820 -0.853 0.000 2.356 239 A HA 0.489 4.808 4.320 -0.001 0.000 0.310 239 A C 0.453 177.564 177.584 -0.788 0.000 1.075 239 A CA 0.007 51.657 52.037 -0.645 0.000 0.746 239 A CB 0.879 19.663 19.000 -0.361 0.000 1.221 239 A HN 0.855 nan 8.150 nan 0.000 0.443 240 T N -0.199 114.006 114.554 -0.583 0.000 3.054 240 T HA 0.442 4.791 4.350 -0.001 0.000 0.259 240 T C 1.284 175.846 174.700 -0.229 0.000 1.092 240 T CA 1.064 62.944 62.100 -0.367 0.000 1.121 240 T CB -0.605 68.165 68.868 -0.163 0.000 0.912 240 T HN 2.563 nan 8.240 nan 0.000 0.489 241 G N 1.166 109.825 108.800 -0.234 0.000 2.752 241 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.234 241 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.234 241 G C -0.774 174.057 174.900 -0.114 0.000 1.367 241 G CA -0.534 44.467 45.100 -0.166 0.000 0.879 241 G HN 0.656 nan 8.290 nan 0.000 0.563 242 Q N -0.745 119.033 119.800 -0.038 0.000 2.286 242 Q HA 0.484 4.823 4.340 -0.001 0.000 0.267 242 Q C 0.490 176.529 176.000 0.065 0.000 1.028 242 Q CA 0.416 56.265 55.803 0.077 0.000 0.901 242 Q CB 1.443 30.269 28.738 0.147 0.000 1.183 242 Q HN 1.521 nan 8.270 nan 0.000 0.392 243 V N 1.559 121.529 119.914 0.094 0.000 2.513 243 V HA 0.865 4.984 4.120 -0.001 0.000 0.299 243 V C -0.623 175.529 176.094 0.097 0.000 1.035 243 V CA -0.888 61.465 62.300 0.088 0.000 0.889 243 V CB 1.588 33.462 31.823 0.086 0.000 0.988 243 V HN 0.806 nan 8.190 nan 0.000 0.440 244 A N 6.035 128.904 122.820 0.081 0.000 2.451 244 A HA 0.607 4.927 4.320 -0.001 0.000 0.266 244 A C -0.018 177.637 177.584 0.118 0.000 1.119 244 A CA -0.200 51.879 52.037 0.070 0.000 0.786 244 A CB 0.142 19.168 19.000 0.044 0.000 1.061 244 A HN 1.236 nan 8.150 nan 0.000 0.503 245 V N 5.081 125.068 119.914 0.122 0.000 2.607 245 V HA 0.219 4.339 4.120 -0.001 0.000 0.289 245 V C -1.995 174.156 176.094 0.094 0.000 1.053 245 V CA -1.274 61.146 62.300 0.200 0.000 0.996 245 V CB 1.147 33.068 31.823 0.163 0.000 0.995 245 V HN 0.793 nan 8.190 nan 0.000 0.476 246 P HA 0.116 nan 4.420 nan 0.000 0.267 246 P C 0.595 177.888 177.300 -0.011 0.000 1.209 246 P CA 0.098 63.208 63.100 0.016 0.000 0.763 246 P CB 0.553 32.249 31.700 -0.006 0.000 0.816 247 E N 2.086 122.280 120.200 -0.010 0.000 2.160 247 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 247 E C 1.135 177.722 176.600 -0.022 0.000 0.991 247 E CA 1.323 57.710 56.400 -0.021 0.000 0.810 247 E CB -0.043 29.645 29.700 -0.019 0.000 0.742 247 E HN 0.596 nan 8.360 nan 0.000 0.466 248 D N -1.355 119.034 120.400 -0.018 0.000 2.363 248 D HA -0.011 4.629 4.640 -0.001 0.000 0.226 248 D C 1.251 177.533 176.300 -0.030 0.000 1.020 248 D CA 0.836 54.828 54.000 -0.013 0.000 0.892 248 D CB 0.023 40.822 40.800 -0.001 0.000 0.900 248 D HN 0.219 nan 8.370 nan 0.000 0.531 249 G N 0.102 108.864 108.800 -0.063 0.000 2.179 249 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 249 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 249 G C 0.410 175.203 174.900 -0.178 0.000 0.977 249 G CA 0.468 45.494 45.100 -0.123 0.000 0.641 249 G HN 0.847 nan 8.290 nan 0.000 0.533 250 S N -0.515 115.129 115.700 -0.092 0.000 2.572 250 S HA 0.447 4.916 4.470 -0.001 0.000 0.279 250 S C 0.139 174.694 174.600 -0.075 0.000 1.341 250 S CA -0.334 57.850 58.200 -0.027 0.000 1.043 250 S CB 0.761 63.986 63.200 0.043 0.000 0.887 250 S HN 0.405 nan 8.310 nan 0.000 0.516 251 W N 1.936 123.268 121.300 0.052 0.000 2.266 251 W HA 0.438 5.098 4.660 -0.001 0.000 0.317 251 W C 0.342 176.907 176.519 0.076 0.000 1.310 251 W CA -0.637 56.780 57.345 0.120 0.000 1.207 251 W CB 0.597 30.230 29.460 0.288 0.000 1.199 251 W HN 0.357 nan 8.180 nan 0.000 0.544 252 M N 2.672 122.287 119.600 0.025 0.000 2.393 252 M HA 0.226 4.705 4.480 -0.001 0.000 0.316 252 M C -0.618 175.370 176.300 -0.520 0.000 1.087 252 M CA -1.046 54.029 55.300 -0.374 0.000 0.937 252 M CB 1.874 33.902 32.600 -0.953 0.000 1.668 252 M HN 0.443 nan 8.290 nan 0.000 0.438 253 E N 3.099 122.880 120.200 -0.698 0.000 2.134 253 E HA 0.422 4.771 4.350 -0.001 0.000 0.278 253 E C -1.031 175.329 176.600 -0.401 0.000 0.959 253 E CA -0.519 55.248 56.400 -1.057 0.000 0.783 253 E CB 1.158 30.040 29.700 -1.363 0.000 1.095 253 E HN 0.462 nan 8.360 nan 0.000 0.399 254 I N 2.674 123.128 120.570 -0.193 0.000 2.396 254 I HA 0.227 4.397 4.170 -0.001 0.000 0.292 254 I C 0.218 176.284 176.117 -0.085 0.000 0.999 254 I CA -0.141 61.169 61.300 0.016 0.000 1.310 254 I CB 1.382 39.536 38.000 0.258 0.000 1.404 254 I HN 0.369 nan 8.210 nan 0.000 0.496 255 S N 4.367 120.015 115.700 -0.087 0.000 2.575 255 S HA 0.574 5.044 4.470 -0.001 0.000 0.278 255 S C -1.268 173.163 174.600 -0.281 0.000 1.139 255 S CA -0.420 57.681 58.200 -0.165 0.000 0.954 255 S CB 1.189 64.302 63.200 -0.145 0.000 1.054 255 S HN 0.723 nan 8.310 nan 0.000 0.483 256 H N 0.904 119.643 119.070 -0.551 0.000 2.974 256 H HA 0.597 5.153 4.556 -0.001 0.000 0.366 256 H C -1.224 173.765 175.328 -0.565 0.000 1.155 256 H CA -0.158 55.395 56.048 -0.825 0.000 1.186 256 H CB 1.796 30.523 29.762 -1.725 0.000 1.799 256 H HN 0.478 nan 8.280 nan 0.000 0.541 257 T N 5.173 119.119 114.554 -1.014 0.000 2.786 257 T HA 0.337 4.687 4.350 -0.001 0.000 0.283 257 T C -0.909 173.298 174.700 -0.821 0.000 0.992 257 T CA -0.442 61.267 62.100 -0.651 0.000 0.954 257 T CB -0.013 68.655 68.868 -0.333 0.000 0.934 257 T HN 0.269 nan 8.240 nan 0.000 0.440 258 F N 4.517 124.296 119.950 -0.285 0.000 2.405 258 F HA 0.615 5.142 4.527 -0.001 0.000 0.355 258 F C 0.598 176.507 175.800 0.181 0.000 1.121 258 F CA -0.997 56.984 58.000 -0.032 0.000 1.112 258 F CB 0.508 39.509 39.000 0.001 0.000 1.126 258 F HN 0.446 nan 8.300 nan 0.000 0.481 259 I N -1.744 119.031 120.570 0.341 0.000 3.264 259 I HA 0.552 4.722 4.170 -0.001 0.000 0.315 259 I C -0.662 175.499 176.117 0.074 0.000 1.154 259 I CA -1.280 60.130 61.300 0.183 0.000 0.962 259 I CB 1.796 39.819 38.000 0.038 0.000 1.265 259 I HN 0.285 nan 8.210 nan 0.000 0.463 260 D N 1.486 121.782 120.400 -0.173 0.000 2.692 260 D HA -0.255 4.384 4.640 -0.001 0.000 0.233 260 D C 0.037 176.292 176.300 -0.074 0.000 1.172 260 D CA 1.506 55.411 54.000 -0.158 0.000 0.636 260 D CB -1.240 39.533 40.800 -0.046 0.000 1.028 260 D HN 0.793 nan 8.370 nan 0.000 0.419 261 Y N -1.422 118.903 120.300 0.042 0.000 2.457 261 Y HA 0.438 4.987 4.550 -0.001 0.000 0.263 261 Y C 1.546 177.457 175.900 0.017 0.000 1.164 261 Y CA -0.288 57.839 58.100 0.045 0.000 1.274 261 Y CB 0.042 38.525 38.460 0.038 0.000 1.097 261 Y HN 0.250 nan 8.280 nan 0.000 0.523 262 G N 1.369 110.146 108.800 -0.038 0.000 2.860 262 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.553 262 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.553 262 G C -2.787 172.143 174.900 0.050 0.000 1.439 262 G CA -0.780 44.319 45.100 -0.001 0.000 0.879 262 G HN 0.264 nan 8.290 nan 0.000 0.545 263 P HA 0.446 nan 4.420 nan 0.000 0.274 263 P C 1.041 178.386 177.300 0.076 0.000 1.246 263 P CA 1.523 64.654 63.100 0.052 0.000 0.795 263 P CB 0.840 32.556 31.700 0.027 0.000 1.006 264 G N -1.034 107.807 108.800 0.069 0.000 2.195 264 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.224 264 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.224 264 G C -0.108 174.826 174.900 0.056 0.000 0.990 264 G CA -0.125 45.011 45.100 0.060 0.000 0.639 264 G HN 0.524 nan 8.290 nan 0.000 0.514 265 V N 1.854 121.806 119.914 0.064 0.000 2.521 265 V HA 0.462 4.581 4.120 -0.001 0.000 0.286 265 V C 1.384 177.456 176.094 -0.037 0.000 1.034 265 V CA 0.300 62.596 62.300 -0.007 0.000 1.045 265 V CB 1.356 33.122 31.823 -0.094 0.000 0.974 265 V HN 0.356 nan 8.190 nan 0.000 0.480 266 R N 2.863 123.341 120.500 -0.037 0.000 2.470 266 R HA 0.323 4.663 4.340 -0.001 0.000 0.210 266 R C -0.321 175.692 176.300 -0.478 0.000 0.873 266 R CA 0.445 56.434 56.100 -0.184 0.000 1.015 266 R CB 0.547 30.810 30.300 -0.061 0.000 1.348 266 R HN 0.572 nan 8.270 nan 0.000 0.650 267 F N -0.030 119.874 119.950 -0.076 0.000 2.577 267 F HA 0.511 5.038 4.527 -0.001 0.000 0.318 267 F C 0.044 175.762 175.800 -0.136 0.000 1.065 267 F CA -1.293 56.657 58.000 -0.083 0.000 0.929 267 F CB 1.943 40.906 39.000 -0.061 0.000 1.237 267 F HN -0.459 nan 8.300 nan 0.000 0.468 268 V N 2.140 122.088 119.914 0.056 0.000 2.417 268 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 268 V C -0.410 175.715 176.094 0.052 0.000 1.024 268 V CA -0.858 61.430 62.300 -0.020 0.000 0.861 268 V CB 1.584 33.370 31.823 -0.062 0.000 0.985 268 V HN 0.683 nan 8.190 nan 0.000 0.436 269 R N 4.369 124.888 120.500 0.033 0.000 2.265 269 R HA 0.491 4.830 4.340 -0.001 0.000 0.328 269 R C -1.450 174.919 176.300 0.114 0.000 0.969 269 R CA -0.461 55.673 56.100 0.056 0.000 0.832 269 R CB 0.877 31.181 30.300 0.008 0.000 1.139 269 R HN 0.653 nan 8.270 nan 0.000 0.457 270 F N 3.812 123.751 119.950 -0.019 0.000 2.426 270 F HA 0.366 4.893 4.527 -0.001 0.000 0.348 270 F C -0.787 175.032 175.800 0.031 0.000 1.124 270 F CA -0.401 57.601 58.000 0.003 0.000 1.008 270 F CB 1.250 40.235 39.000 -0.025 0.000 1.139 270 F HN 0.590 nan 8.300 nan 0.000 0.452 271 E N 6.324 126.416 120.200 -0.181 0.000 2.308 271 E HA 0.368 4.718 4.350 -0.001 0.000 0.275 271 E C -1.783 174.717 176.600 -0.166 0.000 0.890 271 E CA -0.658 55.712 56.400 -0.051 0.000 0.754 271 E CB 1.668 31.352 29.700 -0.026 0.000 1.207 271 E HN 0.936 nan 8.360 nan 0.000 0.426 272 H N 0.983 119.978 119.070 -0.125 0.000 2.977 272 H HA 0.906 5.462 4.556 -0.001 0.000 0.350 272 H C -0.519 174.802 175.328 -0.012 0.000 1.238 272 H CA -1.320 54.616 56.048 -0.187 0.000 1.124 272 H CB 2.313 32.019 29.762 -0.094 0.000 1.866 272 H HN 0.642 nan 8.280 nan 0.000 0.550 273 G N -1.117 107.639 108.800 -0.074 0.000 2.559 273 G HA2 0.557 4.516 3.960 -0.001 0.000 0.291 273 G HA3 0.557 4.516 3.960 -0.001 0.000 0.291 273 G C -1.415 173.618 174.900 0.221 0.000 1.424 273 G CA -0.472 44.714 45.100 0.144 0.000 0.786 273 G HN 0.969 nan 8.290 nan 0.000 0.485 274 G N -1.027 107.947 108.800 0.289 0.000 2.703 274 G HA2 0.769 4.728 3.960 -0.001 0.000 0.294 274 G HA3 0.769 4.728 3.960 -0.001 0.000 0.294 274 G C -1.001 173.787 174.900 -0.186 0.000 1.451 274 G CA 0.116 45.301 45.100 0.141 0.000 0.869 274 G HN 1.133 nan 8.290 nan 0.000 0.516 275 Q N -0.575 118.959 119.800 -0.443 0.000 2.693 275 Q HA 0.667 5.006 4.340 -0.001 0.000 0.306 275 Q C -1.317 174.498 176.000 -0.309 0.000 0.969 275 Q CA -1.018 54.504 55.803 -0.469 0.000 0.757 275 Q CB 1.636 29.904 28.738 -0.783 0.000 1.494 275 Q HN 0.551 nan 8.270 nan 0.000 0.459 276 D N -0.060 120.213 120.400 -0.211 0.000 2.451 276 D HA 0.237 4.877 4.640 -0.001 0.000 0.259 276 D C 0.280 176.463 176.300 -0.194 0.000 1.201 276 D CA -0.124 53.792 54.000 -0.141 0.000 1.028 276 D CB 1.084 41.864 40.800 -0.034 0.000 1.095 276 D HN 0.625 nan 8.370 nan 0.000 0.539 277 S N -1.583 113.995 115.700 -0.203 0.000 2.650 277 S HA 0.166 4.635 4.470 -0.001 0.000 0.240 277 S C 1.063 175.505 174.600 -0.262 0.000 1.007 277 S CA 0.105 58.181 58.200 -0.206 0.000 0.984 277 S CB -0.546 62.550 63.200 -0.173 0.000 0.910 277 S HN 0.520 nan 8.310 nan 0.000 0.509 278 V N -3.698 115.979 119.914 -0.395 0.000 3.605 278 V HA 0.455 4.575 4.120 -0.001 0.000 0.284 278 V C 0.459 176.383 176.094 -0.283 0.000 1.386 278 V CA -0.427 61.506 62.300 -0.610 0.000 1.053 278 V CB -1.714 29.181 31.823 -1.547 0.000 0.857 278 V HN 0.432 nan 8.190 nan 0.000 0.436 279 Y N 0.421 120.593 120.300 -0.214 0.000 3.018 279 Y HA -0.208 4.342 4.550 -0.001 0.000 0.181 279 Y C -0.707 175.234 175.900 0.068 0.000 1.542 279 Y CA 0.028 58.105 58.100 -0.039 0.000 0.975 279 Y CB -1.468 36.959 38.460 -0.055 0.000 1.379 279 Y HN 0.525 nan 8.280 nan 0.000 0.423 280 W N 4.677 125.811 121.300 -0.276 0.000 2.475 280 W HA 0.448 5.107 4.660 -0.001 0.000 0.317 280 W C 0.160 176.531 176.519 -0.246 0.000 1.046 280 W CA -1.746 55.419 57.345 -0.301 0.000 1.215 280 W CB 0.925 30.125 29.460 -0.434 0.000 1.335 280 W HN 0.014 nan 8.180 nan 0.000 0.471 281 K N 2.073 122.347 120.400 -0.210 0.000 2.530 281 K HA 0.259 4.579 4.320 -0.001 0.000 0.280 281 K C 0.694 177.287 176.600 -0.012 0.000 1.004 281 K CA 1.668 57.840 56.287 -0.192 0.000 1.071 281 K CB 0.143 32.504 32.500 -0.232 0.000 0.876 281 K HN 0.813 nan 8.250 nan 0.000 0.487 282 G N 3.156 111.799 108.800 -0.262 0.000 2.384 282 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.204 282 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.204 282 G C -1.478 172.994 174.900 -0.714 0.000 1.237 282 G CA -0.638 44.128 45.100 -0.557 0.000 1.060 282 G HN 0.562 nan 8.290 nan 0.000 0.514 283 W N 0.989 122.230 121.300 -0.099 0.000 2.286 283 W HA 0.602 5.261 4.660 -0.001 0.000 0.296 283 W C -0.344 176.048 176.519 -0.212 0.000 0.911 283 W CA -0.560 56.727 57.345 -0.097 0.000 1.761 283 W CB -0.124 29.306 29.460 -0.049 0.000 1.820 283 W HN 0.345 nan 8.180 nan 0.000 0.403 284 F N 0.121 120.170 119.950 0.166 0.000 2.661 284 F HA 0.290 4.817 4.527 -0.001 0.000 0.306 284 F C 1.620 177.439 175.800 0.031 0.000 1.094 284 F CA -0.171 57.904 58.000 0.124 0.000 1.254 284 F CB 0.137 39.227 39.000 0.150 0.000 1.040 284 F HN -0.013 nan 8.300 nan 0.000 0.562 285 G N 0.071 108.954 108.800 0.137 0.000 2.537 285 G HA2 0.548 4.508 3.960 -0.001 0.000 0.297 285 G HA3 0.548 4.508 3.960 -0.001 0.000 0.297 285 G C -0.368 174.575 174.900 0.071 0.000 1.310 285 G CA -0.413 44.708 45.100 0.035 0.000 1.027 285 G HN 0.252 nan 8.290 nan 0.000 0.505 286 A N -0.500 122.361 122.820 0.068 0.000 2.498 286 A HA 0.482 4.801 4.320 -0.001 0.000 0.239 286 A C 0.579 178.291 177.584 0.214 0.000 1.068 286 A CA 0.138 52.263 52.037 0.146 0.000 0.766 286 A CB 0.128 19.284 19.000 0.258 0.000 1.003 286 A HN 0.613 nan 8.150 nan 0.000 0.497 287 R N 0.205 120.794 120.500 0.149 0.000 2.407 287 R HA 0.545 4.884 4.340 -0.001 0.000 0.303 287 R C -0.698 175.833 176.300 0.386 0.000 0.981 287 R CA -0.553 55.678 56.100 0.219 0.000 0.905 287 R CB 1.757 31.920 30.300 -0.228 0.000 1.099 287 R HN 0.673 nan 8.270 nan 0.000 0.459 288 V N -1.223 119.024 119.914 0.555 0.000 2.588 288 V HA 0.829 4.948 4.120 -0.001 0.000 0.304 288 V C -0.430 176.041 176.094 0.628 0.000 1.042 288 V CA -0.395 62.261 62.300 0.594 0.000 0.877 288 V CB 1.916 33.969 31.823 0.383 0.000 0.996 288 V HN 0.788 nan 8.190 nan 0.000 0.425 289 T N 2.669 117.571 114.554 0.580 0.000 2.762 289 T HA 0.513 4.863 4.350 -0.001 0.000 0.301 289 T C -0.009 174.895 174.700 0.340 0.000 1.299 289 T CA 0.307 62.634 62.100 0.378 0.000 1.005 289 T CB 1.532 70.455 68.868 0.093 0.000 1.377 289 T HN 1.827 nan 8.240 nan 0.000 0.504 290 N N 0.831 119.665 118.700 0.224 0.000 2.754 290 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 290 N C -0.594 175.168 175.510 0.420 0.000 1.093 290 N CA 1.073 54.272 53.050 0.248 0.000 0.699 290 N CB -1.395 37.152 38.487 0.100 0.000 1.016 290 N HN 0.516 nan 8.380 nan 0.000 0.552 291 S N -0.008 115.913 115.700 0.368 0.000 2.562 291 S HA 0.501 4.970 4.470 -0.001 0.000 0.281 291 S C 0.292 174.946 174.600 0.090 0.000 1.333 291 S CA 0.206 58.566 58.200 0.267 0.000 1.052 291 S CB 1.156 64.469 63.200 0.188 0.000 0.884 291 S HN 0.629 nan 8.310 nan 0.000 0.506 292 S N 0.790 116.487 115.700 -0.004 0.000 2.570 292 S HA 0.752 5.221 4.470 -0.001 0.000 0.270 292 S C -1.289 173.168 174.600 -0.239 0.000 1.149 292 S CA -0.859 57.282 58.200 -0.099 0.000 0.837 292 S CB 1.340 64.532 63.200 -0.014 0.000 1.124 292 S HN 0.428 nan 8.310 nan 0.000 0.465 293 V N 1.982 121.787 119.914 -0.182 0.000 2.623 293 V HA 0.800 4.920 4.120 -0.001 0.000 0.304 293 V C -1.467 174.634 176.094 0.011 0.000 1.054 293 V CA -0.429 61.773 62.300 -0.164 0.000 0.882 293 V CB 1.316 33.104 31.823 -0.060 0.000 1.002 293 V HN 1.076 nan 8.190 nan 0.000 0.424 294 W N 3.253 124.562 121.300 0.015 0.000 3.062 294 W HA 0.843 5.502 4.660 -0.001 0.000 0.336 294 W C -1.485 175.002 176.519 -0.053 0.000 1.224 294 W CA -1.375 55.965 57.345 -0.009 0.000 1.159 294 W CB 0.940 30.412 29.460 0.020 0.000 1.454 294 W HN 0.267 nan 8.180 nan 0.000 0.569 295 V N 2.269 122.312 119.914 0.216 0.000 2.385 295 V HA 0.280 4.400 4.120 -0.001 0.000 0.269 295 V C -0.043 176.160 176.094 0.181 0.000 1.043 295 V CA -0.377 61.928 62.300 0.008 0.000 0.906 295 V CB 0.495 32.021 31.823 -0.494 0.000 0.995 295 V HN 0.606 nan 8.190 nan 0.000 0.467 296 E N 8.337 128.658 120.200 0.202 0.000 2.183 296 E HA 0.595 4.944 4.350 -0.001 0.000 0.271 296 E C -2.565 174.123 176.600 0.148 0.000 0.919 296 E CA -1.916 54.609 56.400 0.207 0.000 0.781 296 E CB 2.259 32.156 29.700 0.329 0.000 1.140 296 E HN 0.453 nan 8.360 nan 0.000 0.402 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.185 63.100 0.143 0.000 0.800 297 P CB 0.000 31.518 31.700 -0.304 0.000 0.726